7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

C31H52O6 — CID 59945044

About 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (PubChem CID 59945044) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.

Molecular Properties

• Compound Name: 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
• PubChem CID: 59945044
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
• SMILES: CCC(C)(CCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C31H52O6/c1-10-29(8,12-13-30(9,19-28(6,7)24(32)33)26(35)36-27(3,4)5)25(34)37-31(11-2)22-15-20-14-21(17-22)18-23(31)16-20/h20-23H,10-19H2,1-9H3,(H,32,33)
• InChIKey: ZYMMKLXAGAAECZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?

The IUPAC name of 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (CID 59945044) is 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.

What is the SMILES notation for 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?

The canonical SMILES for 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is CCC(C)(CCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.

What is the InChIKey of 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?

The InChIKey is ZYMMKLXAGAAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-10-29(8,12-13-30(9,19-28(6,7)24(32)33)26(35)36-27(3,4)5)25(34)37-31(11-2)22-15-20-14-21(17-22)18-23(31)16-20/h20-23H,10-19H2,1-9H3,(H,32,33).

What are the key properties of 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?

7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid has a molecular weight of 520.75 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is sourced from PubChem (CID 59945044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).